GENERAL INFO

Title: 000252009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H11Cl6NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3808.62401803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2814 0.0915 0.5710 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2689 -218.1320 -219.5663 -2.9009 6.9204 -13.3272

JOB |

Energies

Energy Value Units
SCF Done: -3808.62404413 Eh
Zero-point correction 0.270620 Eh
Thermal correction to Energy 0.297273 Eh
Thermal correction to Enthalpy 0.298217 Eh
Thermal correction to Gibbs Free Energy 0.211765 Eh
Sum of electronic and zero-point Energies -3808.353424 Eh
Sum of electronic and thermal Energies -3808.326771 Eh
Sum of electronic and thermal Enthalpies -3808.325827 Eh
Sum of electronic and thermal Free Energies -3808.412279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2838 0.1564 -0.5458 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2108 -219.8937 -217.5178 2.4101 6.2108 13.4343

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